1-tert-butyl-4-methoxybenzene

• ChemBase ID: 79541
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: O(c1ccc(cc1)C(C)(C)C)C
• Canonical SMILES: COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H16O/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8H,1-4H3
• InChIKey: MCUPBIBNSTXCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-methoxybenzene
• IUPAC Traditional name: 1-tert-butyl-4-methoxybenzene
• Synonyms: 1-(tert-Butyl)-4-methoxybenzene; 4-(tert-Butyl)anisole; 1-(tert-Butyl)-4-methoxybenzene; 4-Methoxy-tert-butylbenzene; 4-tert-Butylanisole; 对叔丁基苯甲醚; 4-叔丁基茴香醚; 4-叔丁基苯甲醚

Database IDs

• CAS Number: 5396-38-3
• EC Number: 226-412-2
• MDL Number: MFCD00026309
• Beilstein Number: 2041952
• PubChem SID: 24880260; 162044304
• PubChem CID: 94750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3606308
• LogD (pH = 7.4): 3.3606308
• Log P: 3.3606308
• Molar Refractivity: 51.1871 cm^3
• Polarizability: 20.161074 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18°C
• Boiling Point: 222°C
• Flash Point: 94°C(201°F)
• Density: 0.938 g/mL at 25 °C(lit.); 0.940
• Refractive Index: 1.5021; n20/D 1.503(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3CC6H4OCH3

DETAILS

Sigma Aldrich - 565830

Packaging
25 g in glass bottle